24825436
  -OEChem-05102418322D

 60 63  0     1  0  0  0  0  0999 V2000
   11.5029    2.9679    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0388    0.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -0.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0388   -1.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9851    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   -1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9049    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479    1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709    0.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9049    2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389    2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607    3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6369    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709    2.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6369    2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399   -1.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224    0.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7340    0.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7340   -1.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224   -1.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -1.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -1.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295   -0.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295   -0.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    0.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -2.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -1.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544    1.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -1.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709    0.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679    2.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -2.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -2.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5537    3.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852    2.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691    3.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1739    1.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709    3.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -2.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  3  2  1  1  0  0  0
  2 13  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  1  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  2  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 24  1  0  0  0  0
 18 47  1  0  0  0  0
 19 25  2  0  0  0  0
 19 48  1  0  0  0  0
 20 26  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  2  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24825436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6AAAEAAAAAAAAAAAAAAAAAYIAAAAwYAAAAAAQAAABQAAAHAIQAAAADYqBGCAywILAAACAAiRCQACCAAAhBwAIiAAAZogIICLBk5GEIAhgkADIyAcQgMAOgABAAAAAAAAAAIAAAAAAAAAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,6aR)-N-(4-chlorophenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,6aR)-N-(4-chlorophenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,6<I>a</I><I>R</I>)-<I>N</I>-(4-chlorophenyl)-5-hexyl-4-phenyl-2,3,6,6<I>a</I>-tetrahydro-1<I>H</I>-pentalen-3<I>a</I>-amine

> <PUBCHEM_IUPAC_NAME>
(3aS,6aR)-N-(4-chlorophenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,6aR)-N-(4-chlorophenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3aS,6aR)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-(4-chlorophenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32ClN/c1-2-3-4-6-12-21-19-22-13-9-18-26(22,25(21)20-10-7-5-8-11-20)28-24-16-14-23(27)15-17-24/h5,7-8,10-11,14-17,22,28H,2-4,6,9,12-13,18-19H2,1H3/t22-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
REQNZUVCTVFEAK-GJZUVCINSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
393.2223277

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
394.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=C(C2(CCCC2C1)NC3=CC=C(C=C3)Cl)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=C([C@@]2(CCC[C@@H]2C1)NC3=CC=C(C=C3)Cl)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.2223277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
13  18  8
13  19  8
15  21  8
16  22  8
18  24  8
19  25  8
3  2  5
21  23  8
22  23  8
24  27  8
25  27  8
4  29  5

$$$$